[Wien] x xspec runtime error

[Gerhard Fecher]

you like to have the do while loop executed
if i does not exceed iemax and the end of file is not reached
what means (.not. (eof(32) .or. i.gt.iemax)) or similar by making use of the logical rules.

if the dimensioning is a problem then I would preffer to 
1) read in first the number nmax of datasets in the file (can be done with a similar loop reading a dummy instead of the arrays)
2) do the correct dimensioning of the arrays by allocation
3) rewind the file
4) read in the data in a do i=1, nmax loop

Unfortunately, I have actually not enough time to do it in detail (as it might need to check the complete subroutine
to avoid to introduce other bugs).

Ciao
Gerhard

====================================
Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
________________________________________
Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at]" im Auftrag von "Gavin Abo [gsabo at crimson.ua.edu]
Gesendet: Donnerstag, 8. September 2011 18:14
Bis: wien at zeus.theochem.tuwien.ac.at
Betreff: Re: [Wien] x xspec runtime error

First, Dr. Marks, thanks for your explanation on the "-check bounds" option.  It was in my compiler options temporarily "only for debugging", because I got a SIGSEGV error with the recently released intel fortran compiler (composer_xe_2011_sp1.6.233).  I found good debugging tips on the SIGSEGV error  (i.e., how to find more information about the cause of the error) at http://software.intel.com/en-us/articles/determining-root-cause-of-sigsegv-or-sigbus-errors/.  One was to use the "-check bounds" option.  However, we found that composer_xe_2011_sp1.6.233 just does not work for the Wien2k code.  Therefore, I'm using the composerxe-2011.3.174 version of the ifort 12 compiler.

Lastly, Dr. Fecher, I agree that the DO WHILE loop is likely better readable for the compiler.  However, I don't think that it addresses the out of bound array indexing.  Therefore, I believe "(i .GE. IEMAX .or. .NOT. EOF(32))" rather than "(.NOT. EOF(32))" would be a better stop condition for the loop.  If the syntax of "(i .GE. IEMAX .or. .NOT. EOF(32))" is not quite right, it is due to my lack of Fortran experience.  I believe that because the READ statement is called at the EOF and it reads into an array (probably not a concern if where reading into a single variable, then being copied into an array) that an access attempt is made outside the ENE(i) array.  This could occur due to extra line read to determine the EOF.  Though, the original code (CONTINUE-goto) works perfectly fine as is.  However, the adjustment could be better coding practice.

Kind Regards,

Gavin

On 9/8/2011 3:00 AM, Gerhard Fecher wrote:

I guess a construct like

i = 0
DO WHILE (.NOT. EOF(32))
        i = i + 1
        IF (LC.EQ.0) then
          READ(32,4713,ERR=913) ENE(i),DOS(i,1),DOS(i,3)
        ELSE
          READ(32,4713,ERR=913) ENE(i),DOS(i,1),DOS(i,2),DOS(i,3)
        ENDIF
END DO

would be better readable than the CONTINUE GOTO CONTINUE spaghetti
(maybe also for the compiler)

Ciao
Gerhard

====================================
Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
________________________________________
Von: wien-bounces at zeus.theochem.tuwien.ac.at<mailto:wien-bounces at zeus.theochem.tuwien.ac.at> [wien-bounces at zeus.theochem.tuwien.ac.at<mailto:wien-bounces at zeus.theochem.tuwien.ac.at>]&quot; im Auftrag von &quot;Gavin Abo [gsabo at crimson.ua.edu<mailto:gsabo at crimson.ua.edu>]
Gesendet: Mittwoch, 7. September 2011 02:04
Bis: wien at zeus.theochem.tuwien.ac.at<mailto:wien at zeus.theochem.tuwien.ac.at>
Betreff: [Wien] x xspec runtime error

Dear Dr. Blaha and Wien2k users,

When running x xspec, I get the error shown below.  It looks like there is an infinite loop from lines 170 to 180 in txspec.f that causes an array index to go out of the upper bound, but I don't have much Fortran experience.  Should there be a condition (IEMAX?) and break or jump statement to get out of the "1 CONTINUE" and "goto 1" loop from line 170 and 180?

forrt1: severe (408): fort: (2): Subscript #1 of the array ENE has value 771 which is greater than the upper bound 770

Image              PC                             Routine                      Line        Source
...
txspec             0000000000423085  MAIN__                    176          txspec.f
...



  stop error txspec xspec.def


...

Lines from file txspec.f in SRC_txspec.f

Line 170:
     I=0
 1    CONTINUE
        i=i+1
        IF (LC.EQ.0) then
          READ(32,4713,END=2,ERR=913) ENE(i),DOS(i,1),DOS(i,3)
        ELSE
          READ(32,4713,END=2,ERR=913) ENE(i),DOS(i,1),DOS(i,2),DOS(i,3)
        ENDIF
      goto 1
 2    CONTINUE
:Line 180

Thanks,

Gavin
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